GENERAL INFO

Title: 000101515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 1 N 5 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1001.15725865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7643 -7.6341 -0.4940 8.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6527 -72.4834 -77.0176 14.8325 -1.5972 2.2062

JOB |

Energies

Energy Value Units
SCF Done: -1001.15726817 Eh
Zero-point correction 0.101495 Eh
Thermal correction to Energy 0.111250 Eh
Thermal correction to Enthalpy 0.112194 Eh
Thermal correction to Gibbs Free Energy 0.065846 Eh
Sum of electronic and zero-point Energies -1001.055773 Eh
Sum of electronic and thermal Energies -1001.046019 Eh
Sum of electronic and thermal Enthalpies -1001.045074 Eh
Sum of electronic and thermal Free Energies -1001.091422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2149 5.2215 0.5316 8.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8487 -87.6356 -76.7278 -10.8631 -0.2323 2.1954

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